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Summary Geometry Related PDB entries

5BA

Summary

Name:	5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one
Formula:	C23 H31 Br N4 O3
Formal charge:	0
Formula weight:	491.421 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one
OpenEye OEToolkits	1.7.6	5-bromanyl-2-[5-[2-(4-methylpiperazin-1-yl)ethanoyl]-2-propoxy-phenyl]-4-propan-2-yl-1H-pyrimidin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2ccc(OCCC)c(C1=NC(=C(Br)C(=O)N1)C(C)C)c2)CN3CCN(CC3)C
InChI	InChI	1.03	InChI=1S/C23H31BrN4O3/c1-5-12-31-19-7-6-16(18(29)14-28-10-8-27(4)9-11-28)13-17(19)22-25-21(15(2)3)20(24)23(30)26-22/h6-7,13,15H,5,8-12,14H2,1-4H3,(H,25,26,30)
InChIKey	InChI	1.03	WTKMCYZVMOTXKM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)C(C)C)C(=O)CN3CCN(C)CC3
SMILES	CACTVS	3.370	CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)C(C)C)C(=O)CN3CCN(C)CC3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)C(C)C)C(=O)CN3CCN(CC3)C
SMILES	OpenEye OEToolkits	1.7.6	CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)C(C)C)C(=O)CN3CCN(CC3)C

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數據於2024-07-10公開中

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